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62593-17-3 molecular structure
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2,4-dichloro-6-(trifluoromethyl)aniline

ChemBase ID: 9011
Molecular Formular: C7H4Cl2F3N
Molecular Mass: 230.0145696
Monoisotopic Mass: 228.96728915
SMILES and InChIs

SMILES:
c1(cc(cc(c1N)Cl)Cl)C(F)(F)F
Canonical SMILES:
Clc1cc(Cl)c(c(c1)C(F)(F)F)N
InChI:
InChI=1S/C7H4Cl2F3N/c8-3-1-4(7(10,11)12)6(13)5(9)2-3/h1-2H,13H2
InChIKey:
OCJPQZFOBGQYEA-UHFFFAOYSA-N

Cite this record

CBID:9011 http://www.chembase.cn/molecule-9011.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-dichloro-6-(trifluoromethyl)aniline
IUPAC Traditional name
2,4-dichloro-6-(trifluoromethyl)aniline
Synonyms
2,4-Dichloro-6-(trifluoromethyl)aniline
2-Amino-3,5-dichlorobenzotrifluoride
2,4-Dichloro-6-(trifluoromethyl)aniline 97%
2,4-Dichloro-6-(trifluoromethyl)aniline
2-氨基-3,5-二氯三氟甲苯
2,4-二氯-6-(三氟甲基)苯胺
2-氨基-3,5-二氯三氟甲苯
CAS Number
62593-17-3
MDL Number
MFCD00174313
PubChem SID
160972318
24884139
PubChem CID
1268255

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.038162  H Acceptors
H Donor LogD (pH = 5.5) 3.2302551 
LogD (pH = 7.4) 3.2302577  Log P 3.2302577 
Molar Refractivity 46.3417 cm3 Polarizability 16.668436 Å3
Polar Surface Area 26.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
49-52°C/0.4mm expand Show data source
49-52°C/0.4mm expand Show data source
98-100 °C/0.6 mmHg expand Show data source
98-100°C expand Show data source
Flash Point
>110 °C expand Show data source
>110°C(230°F) expand Show data source
>230 °F expand Show data source
110°C expand Show data source
Density
1.53 expand Show data source
1.532 expand Show data source
1.532 g/mL at 25 °C expand Show data source
Refractive Index
1.5210 expand Show data source
n20/D 1.522 expand Show data source
Storage Warning
Harmful expand Show data source
IRRITANT-HARMFUL expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN3077 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/38-50/53 expand Show data source
22-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37-60-61 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
H400-H410-H302-H312-H332-H315-H319 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280H-P273-P305+P351+P338-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
97% expand Show data source
Linear Formula
CL2C6H2(CF3)NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 656011 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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